3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-2.3543 -5.5565 -0.7633 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 -0.2642 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9479 -0.6621 -1.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4290 -0.3232 0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 1.5608 -0.3894 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 4.0635 -0.2746 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 0.6715 -0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 1.8391 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 2.6137 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 2.7459 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 0.4725 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8648 3.1953 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7117 3.3275 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 -0.7877 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4467 -0.5089 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 0.2580 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3345 4.6545 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3934 -1.6582 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9559 -0.1080 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 0.4280 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6708 -1.4862 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9860 -2.9170 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3367 -0.3040 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4420 0.2318 1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 -0.1341 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 -2.5728 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 -4.0036 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1331 -3.8315 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1160 -0.8149 -3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1141 -0.1294 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 1.9560 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 3.4407 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 3.5822 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1416 2.1921 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9480 2.4042 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5332 0.7413 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 2.3849 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 3.7769 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7879 4.0071 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 2.5275 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 -1.5768 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3597 -1.1651 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 5.2457 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 5.3417 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1197 3.8952 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3359 -0.2179 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 0.7133 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9998 -3.0673 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9542 0.3813 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5385 -2.4532 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8216 -4.6691 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 -0.3394 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7667 -1.1032 -3.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 0.1304 -3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 -1.6257 -2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1759 -0.3209 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 -0.8500 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0344 0.9063 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
2 52 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
22 27 2 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
28 51 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-2-[(2S)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
4.2 InChl
InChI=1S/C23H28ClN3O3/c1-27-10-8-23(9-11-27)25-18(15-4-7-21(29-2)22(12-15)30-3)14-19(26-23)17-13-16(24)5-6-20(17)28/h4-7,12-13,18,25,28H,8-11,14H2,1-3H3/t18-/m0/s1
4.3 InChlKey
RETABJDKAPIOHC-SFHVURJKSA-N
4.4 Canonical SMILES
CN1CCC2(CC1)N[C@@H](CC(=N2)C3=C(C=CC(=C3)Cl)O)C4=CC(=C(C=C4)OC)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
